CAS RN: 261506-45-0
Sodium 2-((2-amino-6-oxo-1H-purin-9(6H)-yl)methoxy)ethanolate dihydrate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250408 | 100g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS261506-45-0
- Purity/Analytical Methods: >99.0%
261506-45-0 / sodium;2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethanolate;dihydrate
Basic Information
CAS
261506-45-0
Multi CAS
No
Molecular Formula
C8H14N5NaO5
Molecular Weight
283.220000
Exact Mass
283.089263
SMILES
C1=NC2=C(N1COCC[O-])N=C(NC2=O)N.O.O.[Na+]
InChI
InChI=1S/C8H10N5O3.Na.2H2O/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14;;;/h3H,1-2,4H2,(H3,9,11,12,15);;2*1H2/q-1;+1;;
InChIKey
QLLUCCIBZOGWCG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
2
Molar refractivity
60.61
TPSA
184.88
LogP / Solubility
WLOGP
-6.61
MLOGP
-5.81
XLogP3
-6.61
Consensus LogP
-6.34
Log S (ESOL)
2.48
Class (ESOL)
Highly soluble
Log S (Ali)
2.89
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
3.5
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-9.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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